GENERAL INFO

Title: 000201119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1251.01928058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2906 -8.6611 -4.2190 12.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3593 -172.8679 -138.8022 -25.7869 -9.7179 -2.5871

JOB |

Energies

Energy Value Units
SCF Done: -1251.01928301 Eh
Zero-point correction 0.327752 Eh
Thermal correction to Energy 0.350681 Eh
Thermal correction to Enthalpy 0.351625 Eh
Thermal correction to Gibbs Free Energy 0.271433 Eh
Sum of electronic and zero-point Energies -1250.691531 Eh
Sum of electronic and thermal Energies -1250.668602 Eh
Sum of electronic and thermal Enthalpies -1250.667658 Eh
Sum of electronic and thermal Free Energies -1250.747850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6917 -8.3246 -4.1838 12.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4857 -170.2450 -138.8850 -25.7374 -10.1718 -2.1766

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